Heteroleptic Zn(II)–Pentaiodobenzoate Complexes: Structures and Features of Halogen–Halogen Non-Covalent Interactions in Solid State
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis of 1
2.2. Synthesis of 2
2.3. X-ray Diffractometry
2.4. Powder X-ray Diffractometry
2.5. Computational Details
3. Results and Discussion
Contact | Length | ρ (r) | ∇2ρ (r) | −λ2 | Hb | −V (r) | G (r) | Eint * |
---|---|---|---|---|---|---|---|---|
1 | ||||||||
I–I | 3.908 | 0.007 | 0.029 | 0.007 | 0.002 | 0.004 | 0.006 | 1.7 |
I–I | 3.829 | 0.009 | 0.033 | 0.009 | 0.001 | 0.006 | 0.007 | 2.6 |
I–O | 3.321 | 0.008 | 0.035 | 0.008 | 0.002 | 0.005 | 0.007 | 2.1 |
I–O | 3.045 | 0.015 | 0.054 | 0.015 | 0.001 | 0.011 | 0.012 | 4.7 |
2 | ||||||||
I–O | 3.181 | 0.011 | 0.047 | 0.011 | 0.002 | 0.008 | 0.010 | 3.4 |
I–O | 3.129 | 0.012 | 0.047 | 0.012 | 0.001 | 0.009 | 0.010 | 3.8 |
I–O | 3.079 | 0.014 | 0.053 | 0.014 | 0.002 | 0.010 | 0.012 | 4.3 |
I–O | 2.997 | 0.017 | 0.060 | 0.017 | 0.002 | 0.012 | 0.014 | 5.1 |
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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(1) | (2) | |
---|---|---|
Chemical formula | C28H18I10N2O4Zn | C16H21I5N4O8Zn |
Mr | 1780.81 | 1097.24 |
Crystal system, space group | Orthorhombic, Fdd2 | Monoclinic, P21/n |
α, β, γ (°) | 90, 90, 90 | 90, 94.011 (1), 90 |
V (Å3) | 8048.2 (3) | 2922.66 (10) |
Z | 8 | 4 |
µ (mm−1) | 8.32 | 6.17 |
Tmin, Tmax | 0.642, 0.746 | 0.616, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 49,070, 6155, 6088 | 33,369, 5530, 5174 |
Rint | 0.029 | 0.030 |
θ values (°) | θmax = 30.5, θmin = 2.4 | θmax = 25.7, θmin = 2.3 |
(sin θ/λ)max (Å−1) | 0.715 | 0.610 |
Range of h, k, l | h = −72→72, k = −14→14, l = −21→21 | h = −13→13, k = −11→11, l = −32→32 |
R[F2 > 2σ(F2)], wR(F2), S | 0.014, 0.036, 0.99 | 0.025, 0.058, 1.07 |
No. of reflections, parameters and restraints | 6155, 204, 1 | 5530, 307, 0 |
Δρmax, Δρmin (e Å−3) | 0.74, −0.84 | 1.97, −1.20 |
Absolute structure | Flack x determined using 2891 quotients [(I+)−(I-)]/[(I+)+(I-)] | |
Absolute structure parameter | 0.000 (7) |
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Bondarenko, M.A.; Novikov, A.S.; Sokolov, M.N.; Adonin, S.A. Heteroleptic Zn(II)–Pentaiodobenzoate Complexes: Structures and Features of Halogen–Halogen Non-Covalent Interactions in Solid State. Inorganics 2022, 10, 151. https://doi.org/10.3390/inorganics10100151
Bondarenko MA, Novikov AS, Sokolov MN, Adonin SA. Heteroleptic Zn(II)–Pentaiodobenzoate Complexes: Structures and Features of Halogen–Halogen Non-Covalent Interactions in Solid State. Inorganics. 2022; 10(10):151. https://doi.org/10.3390/inorganics10100151
Chicago/Turabian StyleBondarenko, Mikhail A., Alexander S. Novikov, Maxim N. Sokolov, and Sergey A. Adonin. 2022. "Heteroleptic Zn(II)–Pentaiodobenzoate Complexes: Structures and Features of Halogen–Halogen Non-Covalent Interactions in Solid State" Inorganics 10, no. 10: 151. https://doi.org/10.3390/inorganics10100151